Atomic Manipulation on 2D Sumanene for Precise Fermi Level Positioning in Ultrafast High-Capacity Alkali Metal Batteries

IF 9.6 1区材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY Nano Letters Pub Date : 2025-01-06 DOI:10.1021/acs.nanolett.4c04303

Xiaoran Shi, Yuan Chang, Hongsheng Liu, Karpinski Dzmitry, Yu Guo, Jijun Zhao, Junfeng Gao

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Abstract

A sumanene monolayer, with a Kagome-like lattice and two flat bands and two Dirac cones in the band structures, can be atomically assembled by C₂₁ clusters. In this paper, first-principles simulations indicate surface charge doping can purposely shift the Fermi level between Dirac cones and flat bands. Interestingly, Li/Na/K atoms can be well distributed in bowl-like structures, transforming the semiconducting sumanene monolayer into a semimetal by shifting the Fermi energy exactly to the Dirac cone. As a natural hosting platform, sumanene shows a high theoretical storage capacity (1115.7 mAh/g for Na/K). Additionally, the moderate adsorption and very low diffusion barrier (≤0.24 eV) imply a suitable open-circuit voltage and ultrafast charge. Besides, the naturally curved and flexural configuration of sumanene effectively releases the lattice expansion during charging and discharging. Therefore, doped sumanene is a compelling anode material for alkali-metal batteries with high capacity, ultrafast charge, and high structural stability.

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来源期刊

Nano Letters 工程技术-材料科学：综合

CiteScore

16.80

自引率

2.80%

发文量

1182

审稿时长

1.4 months

期刊介绍： Nano Letters serves as a dynamic platform for promptly disseminating original results in fundamental, applied, and emerging research across all facets of nanoscience and nanotechnology. A pivotal criterion for inclusion within Nano Letters is the convergence of at least two different areas or disciplines, ensuring a rich interdisciplinary scope. The journal is dedicated to fostering exploration in diverse areas, including: - Experimental and theoretical findings on physical, chemical, and biological phenomena at the nanoscale - Synthesis, characterization, and processing of organic, inorganic, polymer, and hybrid nanomaterials through physical, chemical, and biological methodologies - Modeling and simulation of synthetic, assembly, and interaction processes - Realization of integrated nanostructures and nano-engineered devices exhibiting advanced performance - Applications of nanoscale materials in living and environmental systems Nano Letters is committed to advancing and showcasing groundbreaking research that intersects various domains, fostering innovation and collaboration in the ever-evolving field of nanoscience and nanotechnology.